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TiCoH4

Alexandria ALEX

Alex-ID: agm003733508 · Space group: I4_1md (#109)

Basic Information

Formula
TiCoH4
Alex-ID
agm003733508
Elements
3
Sites
12
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
85.61
ų
Cell a
4.8091
Å
Cell b
4.8091
Å
Cell c
4.8091
Å
α angle
109.77
°
β angle
109.77
°
γ angle
108.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCoH4
Ti
2.00 · 16.7%
Co
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2043
eV/atom
Formation energy
-0.1138
eV/atom
Corrected total energy
-57.3213
eV
Raw total energy
-57.3213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0675
eV
DOS at Fermi level
6.4197
Total magnetisation
0.6377
μB

Additional Information

Prototype ID

ABC4_22_spg109

Decomposition

TiCoH3 H2

Computed at

2022-04-18 13:33:04.907057

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003733508).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003733508
data_agm003733508
_cell_length_a     4.80909
_cell_length_b     4.80909
_cell_length_c     4.80909
_cell_angle_alpha  109.76537
_cell_angle_beta   109.76537
_cell_angle_gamma  108.88451
_cell_volume       85.61147
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ti1 Ti 0.24849 0.24849 0.00000 1.00000
  Ti2 Ti 0.99849 0.49849 0.50000 1.00000
  Co1 Co 0.76720 0.76720 0.00000 1.00000
  Co2 Co 0.51720 0.01720 0.50000 1.00000
  H1 H 0.27057 0.94401 0.67344 1.00000
  H2 H 0.72157 0.42243 0.70086 1.00000
  H3 H 0.69401 0.52057 0.17344 1.00000
  H4 H 0.17243 0.97157 0.20086 1.00000
  H5 H 0.34713 0.52057 0.82656 1.00000
  H6 H 0.77071 0.97157 0.79914 1.00000
  H7 H 0.72157 0.02071 0.29914 1.00000
  H8 H 0.27057 0.59713 0.32656 1.00000
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